2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethan-1-amine

• ChemBase ID: 258149
• Molecular Formular: C13H18ClFN2O
• Molecular Mass: 272.7462232
• Monoisotopic Mass: 272.10916911
• SMILES: c1(C(N2CC(OCC2)C)CN)c(F)cccc1Cl
• Canonical SMILES: NCC(c1c(F)cccc1Cl)N1CCOC(C1)C
• InChI: InChI=1S/C13H18ClFN2O/c1-9-8-17(5-6-18-9)12(7-16)13-10(14)3-2-4-11(13)15/h2-4,9,12H,5-8,16H2,1H3
• InChIKey: NIADZUXODJPRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethanamine
• Synonyms: 2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethanamine

Database IDs

• MDL Number: MFCD09731061
• PubChem SID: 164314059
• PubChem CID: 16784330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70583797
• LogD (pH = 7.4): 0.76798636
• Log P: 2.122247
• Molar Refractivity: 70.7352 cm^3
• Polarizability: 27.784094 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%